1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 580015
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)Cn1ncc(c1)C
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cn1ncc(c1)C
• InChI: InChI=1S/C21H25FN4O/c1-14-10-23-25(11-14)13-19(27)26-12-18(15-2-4-17(22)5-3-15)21-20(26)16-6-8-24(21)9-7-16/h2-5,10-11,16,18,20-21H,6-9,12-13H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: RYMCTSKHZWGXOU-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(4-methylpyrazol-1-yl)ethanone
• 别名: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-[(4-methyl-1H-pyrazol-1-yl)acetyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.42200544
• LogD (pH = 7.4): 1.3485149
• Log P: 2.1126003
• 摩尔折射率: 112.9675 cm^3
• 极化性: 38.961994 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.32
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3